[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate

C28H31NO9 — CID 56958152

IUPAC[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(c2ccccc2)(c2ccccc2)OC(C)=N1
InChIInChI=1S/C28H31NO9/c1-18-29-24(15-28(38-18,22-11-7-5-8-12-22)23-13-9-6-10-14-23)26(36-20(3)32)27(37-21(4)33)25(35-17-30)16-34-19(2)31/h5-14,17,24-27H,15-16H2,1-4H3/t24-,25-,26-,27-/m1/s1
InChIKeyRIABHGPBLFSVLP-FPCALVHFSA-N
MW525.55 g/mol
LogP3.11
Rot. Bonds11

About [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate

[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate (PubChem CID 56958152) has the molecular formula C28H31NO9 and a molecular weight of 525.55 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate
PubChem CID56958152
Molecular FormulaC28H31NO9
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate
SMILESCC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(c2ccccc2)(c2ccccc2)OC(C)=N1
InChIInChI=1S/C28H31NO9/c1-18-29-24(15-28(38-18,22-11-7-5-8-12-22)23-13-9-6-10-14-23)26(36-20(3)32)27(37-21(4)33)25(35-17-30)16-34-19(2)31/h5-14,17,24-27H,15-16H2,1-4H3/t24-,25-,26-,27-/m1/s1
InChIKeyRIABHGPBLFSVLP-FPCALVHFSA-N
XLogP3.11
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate with MolForge

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Related Compounds

[(2R,3S,4S)-3,4-diacetyloxy-5-chloro-2-formyloxy-5-iodopentyl] acetate
CID 101139602
[(2R,3R,4S)-3,4-diacetyloxy-5-chloro-5-fluoro-2-formyloxy-5-iodopentyl] acetate
CID 102476443
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
CID 53381831
[(Z,2R,3S)-3-acetyloxy-5-bromo-2-formyloxypent-4-enyl] acetate
CID 102391789
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
diethyl (5R)-2-phenyl-5-[(1R,2R,3R)-1,2,3,4-tetraacetyloxybutyl]-5H-tetrazine-3,4-dicarboxylate
CID 15690774
[(2R,3R)-3-[(3aS,4S,6R,7aS)-2-oxo-6-phenyl-6-(phenylselanylmethyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2,3-diacetyloxypropyl] acetate
CID 101220559
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
methyl (2R,4S,5R,6R)-4-acetyloxy-5-amino-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10579066
[(2R,3S)-2,3-diacetyloxy-3-[(1S,6S)-6-formyl-3,4-dimethylcyclohex-3-en-1-yl]propyl] acetate
CID 10970272
5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid;ethyl acetate
CID 161249759

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate?
The IUPAC name of [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate (CID 56958152) is [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate?
The canonical SMILES for [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate is CC(=O)OC[C@@H](OC=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(c2ccccc2)(c2ccccc2)OC(C)=N1.
What is the InChIKey of [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate?
The InChIKey is RIABHGPBLFSVLP-FPCALVHFSA-N. The full InChI is InChI=1S/C28H31NO9/c1-18-29-24(15-28(38-18,22-11-7-5-8-12-22)23-13-9-6-10-14-23)26(36-20(3)32)27(37-21(4)33)25(35-17-30)16-34-19(2)31/h5-14,17,24-27H,15-16H2,1-4H3/t24-,25-,26-,27-/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate?
[(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate has a molecular weight of 525.55 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-diacetyloxy-2-formyloxy-4-[(4R)-2-methyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-4-yl]butyl] acetate is sourced from PubChem (CID 56958152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).